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Chemical ID: 6316797

Chemical ID:

6316797

Name [?]:

3-(5-chloro-2-methyl-phenyl)-1-cyclopentyl-1-(3-pyridylmethyl)thiourea

SMILES [?]:

Cc1ccc(cc1NC(=S)N(Cc2cccnc2)C3CCCC3)Cl

InChi [?]:

InChI=1/C19H22ClN3S/c1-14-8-9-16(20)11-18(14)22-19(24)23(17-6-2-3-7-17)13-15-5-4-10-21-12-15/h4-5,8-12,17H,2-3,6-7,13H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,21,22,15,14,20,23,3,4,16,6,18,12,2,13,5,19,7,9,24,17,8,11,10/E:(2,3)(6,7)/rA:24nCCCCCCCNCSNCCCCCNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;s21;s19s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂ClN₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5431
Area:	534.681
Solvation:	-1.82397
Coulombic:	-26.1671

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	359.917
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.82
LogP (Chemaxon):	4.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value